Molecule

ID:8238

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₄O
Molecular Mass
306.2426696
Exact Mass
306.07284559
Charge
0
InChI
InChI=1S/C14H9F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-7H,(H2,18,22)
InChIKey
NISNJNISVXZUQS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnn2c1nccc2c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1ccc(cc1c1n2c(ncc1)c(cn2)C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.323041
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9486847
LogD (pH = 7.4)
1.9486924
Log P
1.9486879
Molar Refractivity
83.8394
Polarizability
27.26022
Polar Surface Area
73.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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